[8-[4-[1-(5-fluoroquinolin-8-yl)piperidin-4-yl]piperazin-1-yl]quinolin-6-yl] hydrogen sulfate

C27H28FN5O4S — CID 25028617

IUPAC[8-[4-[1-(5-fluoroquinolin-8-yl)piperidin-4-yl]piperazin-1-yl]quinolin-6-yl] hydrogen sulfate
SMILESO=S(=O)(O)Oc1cc(N2CCN(C3CCN(c4ccc(F)c5cccnc45)CC3)CC2)c2ncccc2c1
InChIInChI=1S/C27H28FN5O4S/c28-23-5-6-24(27-22(23)4-2-10-30-27)32-11-7-20(8-12-32)31-13-15-33(16-14-31)25-18-21(37-38(34,35)36)17-19-3-1-9-29-26(19)25/h1-6,9-10,17-18,20H,7-8,11-16H2,(H,34,35,36)
InChIKeyDKIZFCUOKCTAJV-UHFFFAOYSA-N
MW537.62 g/mol
LogP3.89
Rot. Bonds5

About [8-[4-[1-(5-fluoroquinolin-8-yl)piperidin-4-yl]piperazin-1-yl]quinolin-6-yl] hydrogen sulfate

[8-[4-[1-(5-fluoroquinolin-8-yl)piperidin-4-yl]piperazin-1-yl]quinolin-6-yl] hydrogen sulfate (PubChem CID 25028617) has the molecular formula C27H28FN5O4S and a molecular weight of 537.62 g/mol. Its IUPAC name is [8-[4-[1-(5-fluoroquinolin-8-yl)piperidin-4-yl]piperazin-1-yl]quinolin-6-yl] hydrogen sulfate.

Molecular Properties

Compound Name[8-[4-[1-(5-fluoroquinolin-8-yl)piperidin-4-yl]piperazin-1-yl]quinolin-6-yl] hydrogen sulfate
PubChem CID25028617
Molecular FormulaC27H28FN5O4S
Molecular Weight537.62 g/mol
Exact Mass537.18
IUPAC Name[8-[4-[1-(5-fluoroquinolin-8-yl)piperidin-4-yl]piperazin-1-yl]quinolin-6-yl] hydrogen sulfate
SMILESO=S(=O)(O)Oc1cc(N2CCN(C3CCN(c4ccc(F)c5cccnc45)CC3)CC2)c2ncccc2c1
InChIInChI=1S/C27H28FN5O4S/c28-23-5-6-24(27-22(23)4-2-10-30-27)32-11-7-20(8-12-32)31-13-15-33(16-14-31)25-18-21(37-38(34,35)36)17-19-3-1-9-29-26(19)25/h1-6,9-10,17-18,20H,7-8,11-16H2,(H,34,35,36)
InChIKeyDKIZFCUOKCTAJV-UHFFFAOYSA-N
XLogP3.89
TPSA99.10 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500537.62
LogP ≤ 53.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

Analyze [8-[4-[1-(5-fluoroquinolin-8-yl)piperidin-4-yl]piperazin-1-yl]quinolin-6-yl] hydrogen sulfate with MolForge

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Launch Full Analysis

Related Compounds

6-methoxy-8-[4-[1-(5-methylquinolin-8-yl)piperidin-4-yl]piperazin-1-yl]quinoline
CID 59827333
8-[4-[1-(5-fluoroquinolin-8-yl)piperidin-4-yl]piperazin-1-yl]-6-methoxy-1H-quinolin-4-one
CID 25029539
8-[4-[4-[3-[(1Z)-buta-1,3-dienyl]-5-methoxy-2-methylphenyl]piperazin-1-yl]piperidin-1-yl]-5-fluoroquinoline
CID 143686547
3,4,5-trihydroxy-6-[8-[4-[1-(5-methylquinolin-8-yl)piperidin-4-yl]piperazin-1-yl]quinolin-6-yl]oxyoxane-2-carboxylic acid
CID 59827340
bis(butanedioic acid);5-fluoro-4-methoxy-8-[4-[4-(6-methoxyquinolin-8-yl)piperazin-1-yl]piperidin-1-yl]-2-(trifluoromethyl)quinoline
CID 86610297
2-fluoro-8-[4-[4-(5-methoxyquinolin-8-yl)piperazin-1-yl]piperidin-1-yl]quinoline
CID 141191461
8-[4-[4-(6-methoxyquinolin-8-yl)piperazin-1-yl]piperidin-1-yl]-5-methylidenequinolin-6-one
CID 59827335
8-[4-[4-(1-benzothiophen-3-ylmethyl)cyclohexyl]piperazin-1-yl]-6-methoxyquinoline
CID 163826186
ethane;8-[4-[4-(6-fluoro-1H-indol-3-yl)cyclohexyl]piperazin-1-yl]-6-methoxyquinoline
CID 142006380
6-[5-fluoro-8-[4-[4-(6-methoxy-2-oxo-1H-quinolin-8-yl)piperazin-1-yl]piperidin-1-yl]quinolin-7-yl]oxy-3,4,5-trihydroxyoxane-2-carboxylic acid
CID 25028169
8-[4-(methoxymethyl)piperidin-1-yl]-5-methylsulfonylquinoline
CID 167992909
7-[4-[(2,4-dichlorophenyl)methyl]piperidin-1-yl]quinolin-8-ol
CID 67275765

Frequently Asked Questions

What is the IUPAC name of [8-[4-[1-(5-fluoroquinolin-8-yl)piperidin-4-yl]piperazin-1-yl]quinolin-6-yl] hydrogen sulfate?
The IUPAC name of [8-[4-[1-(5-fluoroquinolin-8-yl)piperidin-4-yl]piperazin-1-yl]quinolin-6-yl] hydrogen sulfate (CID 25028617) is [8-[4-[1-(5-fluoroquinolin-8-yl)piperidin-4-yl]piperazin-1-yl]quinolin-6-yl] hydrogen sulfate.
What is the SMILES notation for [8-[4-[1-(5-fluoroquinolin-8-yl)piperidin-4-yl]piperazin-1-yl]quinolin-6-yl] hydrogen sulfate?
The canonical SMILES for [8-[4-[1-(5-fluoroquinolin-8-yl)piperidin-4-yl]piperazin-1-yl]quinolin-6-yl] hydrogen sulfate is O=S(=O)(O)Oc1cc(N2CCN(C3CCN(c4ccc(F)c5cccnc45)CC3)CC2)c2ncccc2c1.
What is the InChIKey of [8-[4-[1-(5-fluoroquinolin-8-yl)piperidin-4-yl]piperazin-1-yl]quinolin-6-yl] hydrogen sulfate?
The InChIKey is DKIZFCUOKCTAJV-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H28FN5O4S/c28-23-5-6-24(27-22(23)4-2-10-30-27)32-11-7-20(8-12-32)31-13-15-33(16-14-31)25-18-21(37-38(34,35)36)17-19-3-1-9-29-26(19)25/h1-6,9-10,17-18,20H,7-8,11-16H2,(H,34,35,36).
What are the key properties of [8-[4-[1-(5-fluoroquinolin-8-yl)piperidin-4-yl]piperazin-1-yl]quinolin-6-yl] hydrogen sulfate?
[8-[4-[1-(5-fluoroquinolin-8-yl)piperidin-4-yl]piperazin-1-yl]quinolin-6-yl] hydrogen sulfate has a molecular weight of 537.62 g/mol, XLogP of 3.89, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [8-[4-[1-(5-fluoroquinolin-8-yl)piperidin-4-yl]piperazin-1-yl]quinolin-6-yl] hydrogen sulfate is sourced from PubChem (CID 25028617), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).